N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 740977
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c27-21(22-9-4-10-25-11-13-28-14-12-25)20-16-26(24-23-20)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-3,5-8,16H,4,9-15H2,(H,22,27)
• InChIKey: BHAZPGGLMVUIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(4-morpholinyl)propyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67609334
• LogD (pH = 7.4): 1.9437298
• Log P: 2.0544505
• 摩尔折射率: 119.9433 cm^3
• 极化性: 42.337627 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.32
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7